2,4-dichloro-6-(trifluoromethyl)aniline

• ChemBase ID: 9011
• Molecular Formular: C7H4Cl2F3N
• Molecular Mass: 230.0145696
• Monoisotopic Mass: 228.96728915
• SMILES: c1(cc(cc(c1N)Cl)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(Cl)c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H4Cl2F3N/c8-3-1-4(7(10,11)12)6(13)5(9)2-3/h1-2H,13H2
• InChIKey: OCJPQZFOBGQYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 2,4-dichloro-6-(trifluoromethyl)aniline
• Synonyms: 2,4-Dichloro-6-(trifluoromethyl)aniline; 2-Amino-3,5-dichlorobenzotrifluoride; 2,4-Dichloro-6-(trifluoromethyl)aniline 97%; 2,4-Dichloro-6-(trifluoromethyl)aniline; 2-氨基-3,5-二氯三氟甲苯; 2,4-二氯-6-(三氟甲基)苯胺; 2-氨基-3,5-二氯三氟甲苯

Database IDs

• CAS Number: 62593-17-3
• MDL Number: MFCD00174313
• PubChem SID: 160972318; 24884139
• PubChem CID: 1268255

CALCULATED PROPERTIES

• Acid pKa: 17.038162
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2302551
• LogD (pH = 7.4): 3.2302577
• Log P: 3.2302577
• Molar Refractivity: 46.3417 cm^3
• Polarizability: 16.668436 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 49-52°C/0.4mm; 49-52°C/0.4mm; 98-100 °C/0.6 mmHg; 98-100°C
• Flash Point: >110 °C; >110°C(230°F); >230 °F; 110°C
• Density: 1.53; 1.532; 1.532 g/mL at 25 °C
• Refractive Index: 1.5210; n20/D 1.522

Safety Information

• Storage Warning: Harmful; IRRITANT-HARMFUL
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 20/21/22-36/38-50/53; 22-36/37/38
• Safety Statements: 26-36; 26-36/37-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H400-H410-H302-H312-H332-H315-H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P273-P305+P351+P338-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CL2C6H2(CF3)NH2

DETAILS

Sigma Aldrich - 656011

Packaging
1, 5 g in glass bottle